Parks JM - Search Results

1

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.

Acharya A, Agarwal R, Baker M, Baudry J, Bhowmik D, Boehm S, Byler KG, Coates L, Chen SY, Cooper CJ, Demerdash O, Daidone I, Eblen JD, Ellingson S, Forli S, Glaser J, Gumbart JC, Gunnels J, Hernandez O, Irle S, Larkin J, Lawrence TJ, LeGrand S, Liu SH, Mitchell JC, Park G, Parks JM, Pavlova A, Petridis L, Poole D, Pouchard L, Ramanathan A, Rogers D, Santos-Martins D, Scheinberg A, Sedova A, Shen S, Smith JC, Smith MD, Soto C, Tsaris A, Thavappiragasam M, Tillack AF, Vermaas JV, Vuong VQ, Yin J, Yoo S, Zahran M, Zanetti-Polzi L. Acharya A, et al. Among authors: parks jm. ChemRxiv [Preprint]. 2020 Jul 29. doi: 10.26434/chemrxiv.12725465. ChemRxiv. 2020. PMID: 33200117 Free PMC article. Updated. Preprint.

2

Mechanism of Hg-C protonolysis in the organomercurial lyase MerB.

Parks JM, Guo H, Momany C, Liang L, Miller SM, Summers AO, Smith JC. Parks JM, et al. J Am Chem Soc. 2009 Sep 23;131(37):13278-85. doi: 10.1021/ja9016123. J Am Chem Soc. 2009. PMID: 19719173

3

Radical coupling reactions in lignin synthesis: a density functional theory study.

Sangha AK, Parks JM, Standaert RF, Ziebell A, Davis M, Smith JC. Sangha AK, et al. Among authors: parks jm. J Phys Chem B. 2012 Apr 26;116(16):4760-8. doi: 10.1021/jp2122449. Epub 2012 Apr 13. J Phys Chem B. 2012. PMID: 22475051

4

Chemical factors that control lignin polymerization.

Sangha AK, Davison BH, Standaert RF, Davis MF, Smith JC, Parks JM. Sangha AK, et al. Among authors: parks jm. J Phys Chem B. 2014 Jan 9;118(1):164-70. doi: 10.1021/jp411998t. Epub 2013 Dec 30. J Phys Chem B. 2014. PMID: 24341896

5

Mercury methylation by HgcA: theory supports carbanion transfer to Hg(II).

Zhou J, Riccardi D, Beste A, Smith JC, Parks JM. Zhou J, et al. Among authors: parks jm. Inorg Chem. 2014 Jan 21;53(2):772-7. doi: 10.1021/ic401992y. Epub 2013 Dec 30. Inorg Chem. 2014. PMID: 24377658

6

Hydrolysis of DFP and the nerve agent (S)-sarin by DFPase proceeds along two different reaction pathways: implications for engineering bioscavengers.

Wymore T, Field MJ, Langan P, Smith JC, Parks JM. Wymore T, et al. Among authors: parks jm. J Phys Chem B. 2014 May 1;118(17):4479-89. doi: 10.1021/jp410422c. Epub 2014 Apr 21. J Phys Chem B. 2014. PMID: 24720808 Free PMC article.

7

HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales.

Riccardi D, Parks JM, Johs A, Smith JC. Riccardi D, et al. Among authors: parks jm. J Chem Inf Model. 2015 Apr 27;55(4):721-6. doi: 10.1021/ci500359e. Epub 2015 Apr 2. J Chem Inf Model. 2015. PMID: 25793330

8

Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations.

Riccardi D, Guo HB, Parks JM, Gu B, Liang L, Smith JC. Riccardi D, et al. Among authors: parks jm. J Chem Theory Comput. 2013 Jan 8;9(1):555-69. doi: 10.1021/ct300296k. Epub 2012 Dec 6. J Chem Theory Comput. 2013. PMID: 26589054

9

Toward Quantitatively Accurate Calculation of the Redox-Associated Acid-Base and Ligand Binding Equilibria of Aquacobalamin.

Johnston RC, Zhou J, Smith JC, Parks JM. Johnston RC, et al. Among authors: parks jm. J Phys Chem B. 2016 Aug 4;120(30):7307-18. doi: 10.1021/acs.jpcb.6b02701. Epub 2016 Jul 22. J Phys Chem B. 2016. PMID: 27391132

10

Modeling Mercury in Proteins.

Parks JM, Smith JC. Parks JM, et al. Methods Enzymol. 2016;578:103-22. doi: 10.1016/bs.mie.2016.05.041. Epub 2016 Jul 1. Methods Enzymol. 2016. PMID: 27497164 Review.

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